Fermi energy

[Pamodani]

Hi,
I am using VASP for my calculations. I did step1,step2, and step3 but when I typed bandup where I need to unfold the bands, it does not create an energy.info automatically. What could be the reason for it?
Thank you.

[stepan-tsirkin]

Dear @Pamodani,

Is it in the tutorial that the file is not created, or in your own calculation? If it is for your calculations, could you create a minimal example that reproduces the error (incl, all input files and a script/scripts to run)

Is there any error message?

alternatively, you may try to install bandupy https://pypi.org/project/bandupy/ and follow an example from here: https://github.com/stepan-tsirkin/bandup/tree/bandupy/tutorial/Quantum_ESPRESSO_bandupy
(adapting to the VASP code)

Will it work for you?

Regards,
Stepan.

[Pamodani]

Dear Stepan, Thank you very much for your reply. I tried again with bandup-master for the bulk Si which was mentioned in tutorials section, Now I could make the energy file. I ran the job file which was in step 4, then it automatically created the energy file including the fermi energy. Now I am trying to use it for my research. Regards

…

On Mon, Jan 4, 2021 at 11:48 PM Stepan Tsirkin ***@***.***> wrote: Dear @Pamodani <https://github.com/Pamodani>, Is it in the tutorial that the file is not created, or in your own calculation? If it is for your calculations, could you create a minimal example that reproduces the error (incl, all input files and a script/scripts to run) Is there any error message? alternatively, you may try to install bandupy https://pypi.org/project/bandupy/ and follow an example from here: https://github.com/stepan-tsirkin/bandup/tree/bandupy/tutorial/Quantum_ESPRESSO_bandupy (adapting to the VASP code) Will it work for you? Regards, Stepan. — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#14 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ASDEURCGKG3IWP65KOL36QDSYIA5PANCNFSM4UYRAWUQ> .